4-Methylheptane

Base Information

• Chemical Name: 4-Methylheptane
• CAS No.: 589-53-7
• Molecular Formula: C8H18
• Molecular Weight: 114.231
• European Community (EC) Number: 209-650-1
• NSC Number: 73953
• UNII: N6BX267ALB
• DSSTox Substance ID: DTXSID6060428
• Nikkaji Number: J43.432I
• Wikidata: Q2816677
• Metabolomics Workbench ID: 5303
• Mol file: 589-53-7.mol

Synonyms:4-METHYLHEPTANE;589-53-7;Heptane, 4-methyl-;4-methyl-heptane;N6BX267ALB;EINECS 209-650-1;NSC 73953;NSC-73953;4-methyl heptane;Methylheptane, 4-;4-Methylheptane, 99%;UNII-N6BX267ALB;(n-C3H7)2CHCH3;DTXSID6060428;CHBAWFGIXDBEBT-UHFFFAOYSA-;CHEBI:67193;NSC73953;LMFA11000608;MFCD00009409;AKOS015841798;FT-0619085;M0520;D91347;Q2816677

Chemical Property of 4-Methylheptane

Chemical Property:

• Vapor Pressure: 0.77 psi ( 37.7 °C)
• Melting Point: −121 °C(lit.)
• Refractive Index: n20/D 1.398(lit.)
• Boiling Point: 117-118 °C(lit.)
• Flash Point: 6.7°C
• PSA: 0.00000
• Density: 0.709g/cm³
• LogP: 3.22270
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 114.140850574
• Heavy Atom Count: 8
• Complexity: 33.3

Purity/Quality:

98% ^*data from raw suppliers

4-Methylheptane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn,N
• Hazard Codes: F,Xn,N
• Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CCCC(C)CCC
• Uses: 4-Methylheptane was used as a reference substance to identify the volatile organic compounds (VOCs) in the headspace of cultures containing different MAP strains, using solid phase micro extraction and gas chromatography/mass spectrometry (SPME-GC-MS). Organic synthesis.

Technology Process of 4-Methylheptane

There total 34 articles about 4-Methylheptane which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 16.0%

2,2'-dimethyl-3',4'-dihydro-2H,2'H-[2,3']bifuranyl-5,5'-dione (19918-24-2) → 4-methylheptane (589-53-7) + 3,4-dimethylheptane (922-28-1) + 3-ethyk-4-methylheptane (52896-91-0) + 3-ethyl-4-methyl-hexane (3074-77-9)

Guidance literature:

With hydrogen; at 220 ℃; for 7h;

Reference yield:

octane (111-65-9) → 2-methylheptane (592-27-8) + 4-methylheptane (589-53-7) + 3-methylheptane (589-81-1) + o-xylene (95-47-6) + 2-ethyl-1-methylcyclopentane (930-89-2,930-90-5,3726-46-3) + n-propylcyclopentane (2040-96-2) + ethylbenzene (100-41-4,27536-89-6)

Guidance literature:

With 0.93 wt.% platinum on non-acidic silica; hydrogen; at 393 ℃; under 750.075 Torr; Autoclave;

DOI:10.1016/j.apcata.2012.03.010

Reference yield:

octane (111-65-9) → 2-methylheptane (592-27-8) + 3-ethylhexane (619-99-8) + 4-methylheptane (589-53-7) + 3-methylheptane (589-81-1) + o-xylene (95-47-6) + ethylbenzene (100-41-4,27536-89-6)

Guidance literature:

Pt/Al₂O₃; at 450 - 500 ℃; Product distribution;

upstream raw materials:

4-methylheptan-4-ol

β-oxy-δ-methyl-heptane

4-methyl-1,5-heptadiene

oct-1-ene

Downstream raw materials:

2-methylheptane

2,5-dimethylhexane

2,4-dimethylhexane

3-methylheptane

Refernces

• 1、 -. "GASOLINE PREPARED FROM BIOMASS-DERIVED LEVULINIC ACID". Paragraph 0097. . Retrieved 2015/06/03.
• 2、 Haas, Andreas,Rabl, Sandra,Ferrari, Marco,Calemma, Vincenzo,Weitkamp, Jens. "Ring opening of decalin via hydrogenolysis on Ir/- and Pt/silica catalysts". experimental part. p. 97 - 109. Retrieved 2012/07/13.